4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide

C22H17ClF2N2O2 — CID 7930001

IUPAC4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N/N=C\c3c(F)cccc3F)cc2)ccc1Cl
InChIInChI=1S/C22H17ClF2N2O2/c1-14-11-17(9-10-19(14)23)29-13-15-5-7-16(8-6-15)22(28)27-26-12-18-20(24)3-2-4-21(18)25/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyZDIJZAJDKSBSGY-ZRGSRPPYSA-N
MW414.84 g/mol
LogP5.27
Rot. Bonds6

About 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide (PubChem CID 7930001) has the molecular formula C22H17ClF2N2O2 and a molecular weight of 414.84 g/mol. Its IUPAC name is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
PubChem CID7930001
Molecular FormulaC22H17ClF2N2O2
Molecular Weight414.84 g/mol
Exact Mass414.09
IUPAC Name4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide
SMILESCc1cc(OCc2ccc(C(=O)N/N=C\c3c(F)cccc3F)cc2)ccc1Cl
InChIInChI=1S/C22H17ClF2N2O2/c1-14-11-17(9-10-19(14)23)29-13-15-5-7-16(8-6-15)22(28)27-26-12-18-20(24)3-2-4-21(18)25/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyZDIJZAJDKSBSGY-ZRGSRPPYSA-N
XLogP5.27
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-3,3,3-trifluoropropylideneamino]benzamide
CID 19586029
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(2-nitrophenyl)methylideneamino]benzamide
CID 42991420
N'-[4-[(4-chloro-3-methylphenoxy)methyl]benzoyl]-2-fluorobenzohydrazide
CID 18289024
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]benzamide
CID 7929973
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 18281877
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-(phenoxymethyl)benzamide
CID 8518234
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
N-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6057561
1-N,4-N-bis[(2-chloro-6-fluorophenyl)methylideneamino]benzene-1,4-dicarboxamide
CID 3524205
4-[(4-chlorophenyl)methoxy]-N-[(E)-(3-hydroxyphenyl)methylideneamino]benzamide
CID 51061006
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-4-[(3-methoxyphenyl)methoxy]benzamide
CID 6279107

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide (CID 7930001) is 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide is Cc1cc(OCc2ccc(C(=O)N/N=C\c3c(F)cccc3F)cc2)ccc1Cl.
What is the InChIKey of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide?
The InChIKey is ZDIJZAJDKSBSGY-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17ClF2N2O2/c1-14-11-17(9-10-19(14)23)29-13-15-5-7-16(8-6-15)22(28)27-26-12-18-20(24)3-2-4-21(18)25/h2-12H,13H2,1H3,(H,27,28)/b26-12-.
What are the key properties of 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide?
4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide has a molecular weight of 414.84 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-methylphenoxy)methyl]-N-[(Z)-(2,6-difluorophenyl)methylideneamino]benzamide is sourced from PubChem (CID 7930001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).